Ochangoside
| Internal ID | bfbfd91d-46d2-4df0-828d-97df4049ff13 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Alloxazines and isoalloxazines > Flavins |
| IUPAC Name | 7,8-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzo[g]pteridine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20N4O6/c1-6-4-9-10(5-7(6)2)20-15-11(19-9)16(26)21-18(27)22(15)17-14(25)13(24)12(23)8(3)28-17/h4-5,8,12-14,17,23-25H,1-3H3,(H,21,26,27)/t8-,12-,13+,14+,17+/m0/s1 |
| InChI Key | XVUGJRQNZLEKGY-BKGHJTHNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20N4O6 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.13828437 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 7,8-dimethyl-1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzo[g]pteridine-2,4-dione |
| 7,8-dimethyl-1-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)benzo(g)pteridine-2,4-dione |
| RefChem:167447 |
| SCHEMBL31338422 |
| CHEBI:218458 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7488 | 74.88% |
| Caco-2 | - | 0.7658 | 76.58% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4448 | 44.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9316 | 93.16% |
| BSEP inhibitior | - | 0.7610 | 76.10% |
| P-glycoprotein inhibitior | - | 0.7541 | 75.41% |
| P-glycoprotein substrate | - | 0.8057 | 80.57% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.8396 | 83.96% |
| CYP2C9 inhibition | - | 0.8592 | 85.92% |
| CYP2C19 inhibition | - | 0.9105 | 91.05% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.5926 | 59.26% |
| CYP2C8 inhibition | - | 0.8755 | 87.55% |
| CYP inhibitory promiscuity | - | 0.9785 | 97.85% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6811 | 68.11% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.8010 | 80.10% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7162 | 71.62% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5070 | 50.70% |
| skin sensitisation | - | 0.9118 | 91.18% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7319 | 73.19% |
| Acute Oral Toxicity (c) | III | 0.6559 | 65.59% |
| Estrogen receptor binding | + | 0.7269 | 72.69% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5378 | 53.78% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | + | 0.6552 | 65.52% |
| Honey bee toxicity | - | 0.9346 | 93.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4035 | 40.35% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.62% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.71% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.50% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.16% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.87% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.49% | 86.92% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.92% | 93.10% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.02% | 93.40% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.87% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.33% | 86.33% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 82.28% | 99.23% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.01% | 98.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.42% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146684459 |
| LOTUS | LTS0262963 |
| wikiData | Q105343161 |